4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid

C25H19BrF3N2O6P — CID 11700032

IUPAC4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H19BrF3N2O6P/c26-21-11-16(3-10-20(21)25(28,29)38(35,36)37)13-31-22(17-4-6-18(7-5-17)23(32)33)14-30(24(31)34)12-15-1-8-19(27)9-2-15/h1-11,14H,12-13H2,(H,32,33)(H2,35,36,37)
InChIKeyFWRUDTLTKCWAFK-UHFFFAOYSA-N
MW611.31 g/mol
LogP5.24
Rot. Bonds8

About 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid

4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 11700032) has the molecular formula C25H19BrF3N2O6P and a molecular weight of 611.31 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
PubChem CID11700032
Molecular FormulaC25H19BrF3N2O6P
Molecular Weight611.31 g/mol
Exact Mass610.01
IUPAC Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H19BrF3N2O6P/c26-21-11-16(3-10-20(21)25(28,29)38(35,36)37)13-31-22(17-4-6-18(7-5-17)23(32)33)14-30(24(31)34)12-15-1-8-19(27)9-2-15/h1-11,14H,12-13H2,(H,32,33)(H2,35,36,37)
InChIKeyFWRUDTLTKCWAFK-UHFFFAOYSA-N
XLogP5.24
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.31
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid (CID 11700032) is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(Cc3ccc(F)cc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is FWRUDTLTKCWAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF3N2O6P/c26-21-11-16(3-10-20(21)25(28,29)38(35,36)37)13-31-22(17-4-6-18(7-5-17)23(32)33)14-30(24(31)34)12-15-1-8-19(27)9-2-15/h1-11,14H,12-13H2,(H,32,33)(H2,35,36,37).
What are the key properties of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 611.31 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 11700032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).